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Chemoinformaics analysis of Xyloccensin B


Physiochemical Properties
Molecular Weight 672.812 nRot 9
Heavy Atom Molecular Weight 620.396 nRig 31
Exact Molecular Weight 672.351 nRing 6
Solubility: LogS -5.147 nHRing 4
Solubility: LogP 4.96 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 100 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 3
No. of Carbon atom 37 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 11 No. of Arom Bond 5
nHA 11 APOL 105.285
nHD 1 BPOL 66.0548
Medicinal Chemistry Properties
QED 0.266
Synth 7.026
Natural Product Likeliness 2.017
NR-PPAR-gamma 0.021
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.002
HIA 0.043
CACO-2 -5.099
Distribution
MDCK 0.0000625
BBB 0.78
PPB 0.906448
VDSS 1.995
Metabolism
FU 0.0622639
CYP1A2-inh 0.005
CYP1A2-sub 0.112
CYP2c19-inh 0.109
CYP2c19-sub 0.489
CYP2c9-inh 0.455
CYP2c9-sub 0.026
CYP2d6-inh 0.007
CYP2d6-sub 0.099
CYP3a4-inh 0.861
CYP3a4-sub 0.675
Excretion
CL 15.396
T12 0.012
Toxicity
hERG 0.077
Ames 0.011
ROA 0.998
SkinSen 0.02
Carcinogencity 0.031
EI 0.006
Respiratory 0.974
NR-Aromatase 0.43
Antiviral Prediction
Antiviral Yes
Prediction 0.850087
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